Bovine Metabolome Database: Showing metabocard for Dodecanol (BMDB0011626)

Identification Taxonomy Physical properties Pathways Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-10-03 18:21:56 UTC

Update Date

2020-04-22 15:45:39 UTC

BMDB ID

BMDB0011626

Secondary Accession Numbers

BMDB11626

Metabolite Identification

Common Name

Dodecanol

Description

Dodecanol, also known as dodecyl alcohol or lauryl alcohol, belongs to the class of organic compounds known as fatty alcohols. These are aliphatic alcohols consisting of a chain of a least six carbon atoms. Thus, dodecanol is considered to be a fatty alcohol lipid molecule. Dodecanol is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
1-Dodecanol	ChEBI
1-Hydroxydodecane	ChEBI
Dodecyl alcohol	ChEBI
Dodecylalcohol	ChEBI
Lauroyl alcohol	ChEBI
Lauryl alcohol	ChEBI
N-Dodecan-1-ol	ChEBI
N-Lauryl alcohol	ChEBI
Undecyl carbinol	ChEBI
1-Dodecanol (acd/name 4.0)	HMDB
1-Dodecyl alcohol	HMDB
Alcohol C-12	HMDB
Alfol 12	HMDB
CO-1214S1-Dodecanol	HMDB
Dodecan-1-ol	HMDB
Dodecanol-1	HMDB
Duodecyl alcohol	HMDB
Dytol J-68	HMDB
Epal 12	HMDB
Exxal 12	HMDB
Fatty alcohol	HMDB
Hydroxydodecane	HMDB
Karukoru 20	HMDB
Lauric alcohol	HMDB
Laurinic alcohol	HMDB
Lauryl 24	HMDB
Lipocol L	HMDB
Lorol	HMDB
Lorol 11	HMDB
Lorol 5	HMDB
Lorol 7	HMDB
Lorol C12	HMDB
Lorol C12-C14	HMDB
Lorol C8-C10 special	HMDB
Lorol special	HMDB
N-Dodecanol	HMDB
N-Dodecyl alcohol	HMDB
Philcohol 1200	HMDB
Pisol	HMDB
Sipol L12	HMDB
Siponol 25	HMDB
Siponol L5	HMDB
Alcohol, lauryl	HMDB
Alcohol, N-dodecyl	HMDB
N Dodecyl alcohol	HMDB
1 Dodecanol	HMDB
Alcohol, dodecyl	HMDB
Dodecanol	MeSH

Chemical Formula

C₁₂H₂₆O

Average Molecular Weight

186.3342

Monoisotopic Molecular Weight

186.198365454

IUPAC Name

dodecan-1-ol

Traditional Name

1-dodecanol

CAS Registry Number

112-53-8

SMILES

CCCCCCCCCCCCO

InChI Identifier

InChI=1S/C12H26O/c1-2-3-4-5-6-7-8-9-10-11-12-13/h13H,2-12H2,1H3

InChI Key

LQZZUXJYWNFBMV-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as fatty alcohols. These are aliphatic alcohols consisting of a chain of a least six carbon atoms.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty alcohols

Direct Parent

Fatty alcohols

Alternative Parents

Substituents

Fatty alcohol
Organic oxygen compound
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Alcohol
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

primary alcohol (CHEBI:28878 )
fatty alcohol (CHEBI:28878 )
dodecanols (CHEBI:28878 )
Fatty alcohols (C02277 )
Fatty alcohols (LMFA05000001 )
a long-chain alcohol (CPD-7867 )
a primary alcohol (CPD-7867 )
a fatty alcohol (CPD-7867 )

Ontology

Status

Expected but not Quantified

Origin

Endogenous

Exogenous

Biofunction

Not Available

Application

Not Available

Cellular locations

Cell membrane
Cytoplasm
Membrane

Physical Properties

State

Solid

Experimental Properties

Property	Value	Reference
Melting Point	24 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Insoluble	Not Available
LogP	5.13	HANSCH,C ET AL. (1995)

Predicted Properties

Property	Value	Source
logP	5.36	ALOGPS
logP	4.36	ChemAxon
logS	-4.9	ALOGPS
pKa (Strongest Acidic)	16.84	ChemAxon
pKa (Strongest Basic)	-2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	20.23 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	58.94 m³·mol⁻¹	ChemAxon
Polarizability	25.86 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Spectra

Spectrum Type	Description	Splash Key
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0a4l-9000000000-0265898e793080c75dbb	View in MoNA
GC-MS	GC-MS Spectrum - GC-EI-TOF (Non-derivatized)	splash10-0f77-8940000000-2abf487d7e89251137ef	View in MoNA
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0a4l-9000000000-0265898e793080c75dbb	View in MoNA
GC-MS	GC-MS Spectrum - GC-EI-TOF (Non-derivatized)	splash10-0f77-8940000000-2abf487d7e89251137ef	View in MoNA
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-06sd-9400000000-0681b7adc8cc9fd058b2	View in MoNA
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positive	splash10-00di-9410000000-3be1f4eaef8864e62784	View in MoNA
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	View in JSpectraViewer
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-014r-0900000000-b353a8cde4c2b9472454	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-014i-4900000000-d1156f91488d7ad62702	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-052f-9200000000-faaf592e90d4e5256809	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-000i-0900000000-1df3af150cb911210846	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-000i-0900000000-672c4115ccf8141edd0e	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-05mx-9800000000-241b553367aa990c7d8a	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-000i-0900000000-8beace172044857b5184	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-000i-0900000000-ecedb7c9fabda3f671c4	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0abl-9700000000-6b6d1aed073a3e1bf755	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-059i-9200000000-549932eca7a6f43070b9	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4i-9000000000-db132380640001bc6d9a	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-052f-9000000000-eed549326da02bf14f6e	View in MoNA
1D NMR	¹³C NMR Spectrum (1D, 25.16 MHz, CDCl₃, experimental)	Not Available	View in JSpectraViewer